@MOLECULE 91810517 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.3788 -5.7414 -0.8338 O.3 1 noname -0.3742 2 O2 4.4853 -3.4523 0.4391 O.3 1 noname -0.3889 3 O3 -2.7371 2.9123 3.0449 O.2 1 noname -0.3012 4 C1 1.1409 -3.5395 -1.1166 C.3 1 noname 0.0161 5 C2 1.7249 -2.1107 -0.7660 C.3 1 noname -0.0262 6 C3 0.7416 -0.8866 -0.9753 C.3 1 noname -0.0341 7 C4 -0.5082 -1.2478 -0.0726 C.3 1 noname -0.0316 8 C5 2.2540 -4.4006 -0.3644 C.3 1 noname 0.1563 9 C6 -0.3566 -3.7469 -0.6837 C.3 1 noname -0.0432 10 C7 3.2156 -2.1724 -1.1778 C.3 1 noname -0.0193 11 C8 -1.2539 -2.4723 -0.6957 C.3 1 noname -0.0489 12 C9 3.5968 -3.6020 -0.6782 C.3 1 noname 0.0950 13 C10 -1.4814 -0.0550 0.2966 C.3 1 noname -0.0163 14 C11 1.3397 0.4776 -0.5154 C.3 1 noname -0.0461 15 C12 1.0790 -3.8304 -2.6648 C.3 1 noname -0.0463 16 C13 0.3261 1.6230 -0.3929 C.3 1 noname -0.0310 17 C14 -0.8098 1.2791 0.4474 C.2 1 noname -0.0360 18 C15 -2.2587 -0.4225 1.6196 C.3 1 noname -0.0392 19 C16 2.0080 -4.6209 1.1719 C.1 1 noname -0.0851 20 C17 0.5033 -5.2286 -2.8983 C.3 1 noname -0.0647 21 C18 -3.1777 0.6853 2.1093 C.3 1 noname 0.0107 22 C19 -1.2885 2.2390 1.2748 C.2 1 noname 0.0217 23 C20 -2.4141 2.0384 2.2115 C.2 1 noname 0.0933 24 C21 1.8211 -4.7883 2.3393 C.1 1 noname -0.1000 25 H1 1.8825 -2.0526 0.3143 H 1 noname 0.0313 26 H2 0.4298 -0.7782 -2.0187 H 1 noname 0.0309 27 H3 -0.1189 -1.6005 0.9027 H 1 noname 0.0312 28 H4 -0.8115 -4.5173 -1.3063 H 1 noname 0.0274 29 H5 -0.3162 -4.0637 0.3584 H 1 noname 0.0274 30 H6 3.2942 -2.1342 -2.2643 H 1 noname 0.0297 31 H7 3.8257 -1.3772 -0.7492 H 1 noname 0.0297 32 H8 -2.1674 -2.6659 -0.1335 H 1 noname 0.0270 33 H9 -1.5190 -2.2011 -1.7175 H 1 noname 0.0270 34 H10 4.1752 -4.1085 -1.4490 H 1 noname 0.0641 35 H11 -2.2153 0.0392 -0.5265 H 1 noname 0.0352 36 H12 1.8558 0.3459 0.4357 H 1 noname 0.0273 37 H13 2.1324 0.7720 -1.2032 H 1 noname 0.0273 38 H14 0.4422 -3.0898 -3.1485 H 1 noname 0.0271 39 H15 2.0833 -3.7761 -3.0851 H 1 noname 0.0271 40 H16 -0.0277 1.9027 -1.3853 H 1 noname 0.0313 41 H17 0.7932 2.5386 -0.0302 H 1 noname 0.0313 42 H18 -2.8385 -1.3315 1.4598 H 1 noname 0.0277 43 H19 -1.5025 -0.5588 2.3927 H 1 noname 0.0277 44 H20 0.4605 -5.4298 -3.9687 H 1 noname 0.0231 45 H21 -0.5009 -5.2829 -2.4780 H 1 noname 0.0231 46 H22 1.1402 -5.9693 -2.4146 H 1 noname 0.0231 47 H23 3.0785 -6.2018 -0.3250 H 1 noname 0.2123 48 H24 4.7532 -4.3371 0.7644 H 1 noname 0.2106 49 H25 -4.0163 0.7924 1.4213 H 1 noname 0.0350 50 H26 -3.6589 0.4383 3.0557 H 1 noname 0.0350 51 H27 -0.8578 3.1301 1.2504 H 1 noname 0.0659 52 H28 1.6768 -4.9176 3.2407 H 1 noname 0.1238 @BOND 1 8 1 1 2 1 47 1 3 12 2 1 4 2 48 1 5 3 23 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 15 1 10 5 6 1 11 5 10 1 12 5 25 1 13 6 7 1 14 6 14 1 15 6 26 1 16 7 11 1 17 7 13 1 18 7 27 1 19 8 12 1 20 8 19 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 12 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 34 1 30 13 17 1 31 13 18 1 32 13 35 1 33 14 16 1 34 14 36 1 35 14 37 1 36 15 20 1 37 15 38 1 38 15 39 1 39 16 17 1 40 16 40 1 41 16 41 1 42 17 22 2 43 18 21 1 44 18 42 1 45 18 43 1 46 19 24 3 47 20 44 1 48 20 45 1 49 20 46 1 50 21 23 1 51 21 49 1 52 21 50 1 53 22 23 1 54 22 51 1 55 24 52 1 @SUBSTRUCTURE 1 noname 1